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Nb5Ge3

Alexandria ALEX

Alex-ID: agm005245271 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Nb5Ge3
Alex-ID
agm005245271
元素数
2
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
273.31
ų
晶胞参数 a
7.6953
Å
晶胞参数 b
7.6953
Å
晶胞参数 c
7.6953
Å
α 角
128.23
°
β 角
128.23
°
γ 角
76.26
°

组成

元素组成（原子分数）
组成信息
化学式
Nb5Ge3
Nb
10.00 · 62.5%
Ge
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5059
eV/atom
校正后总能量
-136.4968
eV
原始总能量
-136.4968
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.2408
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_8_spg140

分解产物

Nb5Ge3

计算时间

2023-05-07 02:53:10.358611

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245271).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005245271
data_agm005245271
_cell_length_a     7.69533
_cell_length_b     7.69533
_cell_length_c     7.69533
_cell_angle_alpha  128.22778
_cell_angle_beta   128.22778
_cell_angle_gamma  76.25632
_cell_volume       273.30562
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.81515 0.98957 0.50000 1.00000
  Nb4 Nb 0.48957 0.31515 0.50000 1.00000
  Nb5 Nb 0.31515 0.81515 0.82558 1.00000
  Nb6 Nb 0.98957 0.48957 0.17442 1.00000
  Nb7 Nb 0.18485 0.01043 0.50000 1.00000
  Nb8 Nb 0.51043 0.68485 0.50000 1.00000
  Nb9 Nb 0.68485 0.18485 0.17442 1.00000
  Nb10 Nb 0.01043 0.51043 0.82558 1.00000
  Ge1 Ge 0.75000 0.75000 0.00000 1.00000
  Ge2 Ge 0.25000 0.25000 0.00000 1.00000
  Ge3 Ge 0.86509 0.63491 0.50000 1.00000
  Ge4 Ge 0.13491 0.36509 0.50000 1.00000
  Ge5 Ge 0.36509 0.86509 0.23017 1.00000
  Ge6 Ge 0.63491 0.13491 0.76983 1.00000
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